(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H54F6N4O10S — CID 159914680

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159914680) has the molecular formula C43H54F6N4O10S and a molecular weight of 932.98 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159914680
• Molecular Formula: C43H54F6N4O10S
• Molecular Weight: 932.98 g/mol
• Exact Mass: 932.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C43H54F6N4O10S/c1-7-61-27-12-13-30-31(17-27)51-36(35(50-30)42(44,45)46)62-28-18-32-33(54)21-41(38(57)52-64(58,59)40(5)14-15-40)20-26(41)11-9-8-10-24(2)16-25(23-60-6)29(37(56)53(32)22-28)19-34(55)63-39(3,4)43(47,48)49/h9,11-13,17,24-26,28-29,32H,7-8,10,14-16,18-23H2,1-6H3,(H,52,57)/b11-9-/t24-,25-,26+,28+,29-,32-,41+/m0/s1
• InChIKey: LIZKSAMBJLPRIS-ZFQVSZMSSA-N
• XLogP: 6.89
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.98
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159914680) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCOc1ccc2nc(C(F)(F)F)c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](COC)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)nc2c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is LIZKSAMBJLPRIS-ZFQVSZMSSA-N. The full InChI is InChI=1S/C43H54F6N4O10S/c1-7-61-27-12-13-30-31(17-27)51-36(35(50-30)42(44,45)46)62-28-18-32-33(54)21-41(38(57)52-64(58,59)40(5)14-15-40)20-26(41)11-9-8-10-24(2)16-25(23-60-6)29(37(56)53(32)22-28)19-34(55)63-39(3,4)43(47,48)49/h9,11-13,17,24-26,28-29,32H,7-8,10,14-16,18-23H2,1-6H3,(H,52,57)/b11-9-/t24-,25-,26+,28+,29-,32-,41+/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 932.98 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[7-ethoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159914680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).